REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sww_1_B DATA FIRST_RESID 5 DATA SEQUENCE KIEAVIFAWA GTTVDYGCFA PLEVFMEIFH KRGVAITAEE ARKPMGLLKI DATA SEQUENCE DHVRALTEMP RIASEWNRVF RQLPTEADIQ EMYEEFEEIL FAILPRYASP DATA SEQUENCE INGVKEVIAS LRERGIKIGS TTGYTREMMD IVAKEAALQG YKPDFLVTPD DATA SEQUENCE DVPAGRPYPW MCYKNAMELG VYPMNHMIKV GDTVSDMKEG RNAGMWTVGV DATA SEQUENCE ILGSSELGLT EEEVENMDSV ELREKIEVVR NRFVENGAHF TIETMQELES DATA SEQUENCE VMEHIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.393 176.600 -0.346 0.000 0.988 5 K CA 0.000 56.102 56.287 -0.308 0.000 0.838 5 K CB 0.000 32.349 32.500 -0.251 0.000 1.064 6 I N 3.947 124.412 120.570 -0.174 0.000 2.337 6 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 6 I C 0.972 177.062 176.117 -0.044 0.000 1.046 6 I CA 0.342 61.600 61.300 -0.069 0.000 1.324 6 I CB 0.905 38.872 38.000 -0.055 0.000 1.409 6 I HN 0.726 nan 8.210 nan 0.000 0.494 7 E N 4.166 124.370 120.200 0.006 0.000 2.364 7 E HA 0.309 4.658 4.350 -0.001 0.000 0.196 7 E C 0.368 176.994 176.600 0.043 0.000 0.990 7 E CA 0.220 56.633 56.400 0.023 0.000 0.886 7 E CB 0.734 30.462 29.700 0.047 0.000 0.866 7 E HN 0.747 nan 8.360 nan 0.000 0.493 8 A N 0.458 123.313 122.820 0.059 0.000 2.609 8 A HA 0.609 4.929 4.320 -0.001 0.000 0.291 8 A C -1.369 176.230 177.584 0.026 0.000 1.096 8 A CA -0.574 51.498 52.037 0.058 0.000 0.684 8 A CB 1.893 20.939 19.000 0.077 0.000 1.282 8 A HN -0.040 nan 8.150 nan 0.000 0.412 9 V N 2.151 122.054 119.914 -0.019 0.000 2.577 9 V HA 0.428 4.548 4.120 -0.001 0.000 0.303 9 V C -0.960 174.941 176.094 -0.322 0.000 1.042 9 V CA -0.466 61.711 62.300 -0.206 0.000 0.872 9 V CB 1.617 33.257 31.823 -0.306 0.000 0.998 9 V HN 0.694 nan 8.190 nan 0.000 0.423 10 I N 4.829 125.192 120.570 -0.345 0.000 2.336 10 I HA 0.524 4.693 4.170 -0.001 0.000 0.292 10 I C -0.519 175.351 176.117 -0.411 0.000 0.991 10 I CA -0.241 60.929 61.300 -0.217 0.000 1.227 10 I CB 1.077 39.057 38.000 -0.032 0.000 1.366 10 I HN 0.405 nan 8.210 nan 0.000 0.466 11 F N 3.483 123.444 119.950 0.018 0.000 2.492 11 F HA 0.710 5.236 4.527 -0.001 0.000 0.327 11 F C 0.745 176.510 175.800 -0.059 0.000 1.079 11 F CA -0.757 57.212 58.000 -0.051 0.000 0.967 11 F CB 1.617 40.543 39.000 -0.122 0.000 1.169 11 F HN 0.507 nan 8.300 nan 0.000 0.472 12 A N 1.664 124.580 122.820 0.159 0.000 2.287 12 A HA 0.419 4.738 4.320 -0.001 0.000 0.273 12 A C -0.360 177.290 177.584 0.111 0.000 1.091 12 A CA -0.350 51.778 52.037 0.153 0.000 0.817 12 A CB 0.431 19.495 19.000 0.106 0.000 1.069 12 A HN 0.949 nan 8.150 nan 0.000 0.492 13 W N 0.491 121.888 121.300 0.162 0.000 3.186 13 W HA 0.436 5.095 4.660 -0.002 0.000 0.281 13 W C 1.524 178.128 176.519 0.141 0.000 1.188 13 W CA 1.072 58.529 57.345 0.185 0.000 1.927 13 W CB -0.795 28.820 29.460 0.259 0.000 1.328 13 W HN 0.746 nan 8.180 nan 0.000 0.514 14 A N 1.102 124.201 122.820 0.465 0.000 2.573 14 A HA 0.359 4.678 4.320 -0.001 0.000 0.250 14 A C 1.150 178.833 177.584 0.165 0.000 1.049 14 A CA 1.387 53.607 52.037 0.306 0.000 0.767 14 A CB -1.171 17.977 19.000 0.248 0.000 0.965 14 A HN 1.355 nan 8.150 nan 0.000 0.514 15 G N 1.971 110.847 108.800 0.126 0.000 2.195 15 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.246 15 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.246 15 G C 0.801 175.705 174.900 0.006 0.000 0.984 15 G CA 1.137 46.260 45.100 0.038 0.000 0.633 15 G HN 1.148 nan 8.290 nan 0.000 0.525 16 T N -0.864 113.702 114.554 0.020 0.000 3.174 16 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 16 T C 2.400 177.023 174.700 -0.128 0.000 0.984 16 T CA 2.240 64.328 62.100 -0.021 0.000 1.113 16 T CB -0.099 68.787 68.868 0.031 0.000 1.088 16 T HN 0.759 nan 8.240 nan 0.000 0.442 17 T N 0.369 114.799 114.554 -0.208 0.000 3.042 17 T HA 0.412 4.761 4.350 -0.001 0.000 0.245 17 T C 0.694 175.223 174.700 -0.284 0.000 1.029 17 T CA 0.386 62.180 62.100 -0.509 0.000 1.120 17 T CB -0.295 67.951 68.868 -1.037 0.000 0.917 17 T HN 0.352 nan 8.240 nan 0.000 0.467 18 V N -1.418 118.497 119.914 0.001 0.000 3.141 18 V HA 0.719 4.838 4.120 -0.001 0.000 0.312 18 V C -1.467 174.773 176.094 0.243 0.000 1.157 18 V CA -0.794 61.605 62.300 0.165 0.000 1.041 18 V CB 1.434 33.457 31.823 0.333 0.000 1.071 18 V HN 0.339 nan 8.190 nan 0.000 0.441 19 D N 0.868 121.440 120.400 0.286 0.000 3.620 19 D HA -0.252 4.387 4.640 -0.001 0.000 0.237 19 D C -0.874 175.639 176.300 0.354 0.000 1.111 19 D CA 0.848 55.068 54.000 0.367 0.000 1.070 19 D CB -1.053 39.991 40.800 0.407 0.000 0.891 19 D HN 1.077 nan 8.370 nan 0.000 0.412 20 Y N 2.263 122.705 120.300 0.236 0.000 2.632 20 Y HA 0.327 4.876 4.550 -0.001 0.000 0.329 20 Y C 1.884 177.983 175.900 0.331 0.000 1.174 20 Y CA 1.959 60.190 58.100 0.218 0.000 1.469 20 Y CB 0.329 38.891 38.460 0.169 0.000 1.242 20 Y HN 0.628 nan 8.280 nan 0.000 0.540 21 G N 3.011 111.838 108.800 0.046 0.000 2.234 21 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.260 21 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.260 21 G C 0.618 175.401 174.900 -0.194 0.000 0.987 21 G CA -0.005 45.128 45.100 0.054 0.000 0.625 21 G HN 1.791 nan 8.290 nan 0.000 0.532 22 C N -1.252 118.068 119.300 0.033 0.000 3.630 22 C HA -0.193 4.267 4.460 -0.001 0.000 0.297 22 C C 1.342 176.228 174.990 -0.173 0.000 1.219 22 C CA 0.964 59.977 59.018 -0.009 0.000 2.284 22 C CB -2.418 25.294 27.740 -0.047 0.000 1.430 22 C HN 0.837 nan 8.230 nan 0.000 0.573 23 F N 1.890 121.850 119.950 0.017 0.000 2.717 23 F HA 0.283 4.809 4.527 -0.001 0.000 0.295 23 F C 2.203 177.688 175.800 -0.525 0.000 1.117 23 F CA 0.906 58.835 58.000 -0.118 0.000 1.361 23 F CB -0.448 38.592 39.000 0.066 0.000 1.112 23 F HN 0.607 nan 8.300 nan 0.000 0.594 24 A N 1.550 123.986 122.820 -0.640 0.000 1.915 24 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 24 A C -0.240 177.100 177.584 -0.405 0.000 1.198 24 A CA 2.459 53.985 52.037 -0.852 0.000 0.647 24 A CB -1.913 16.959 19.000 -0.212 0.000 0.825 24 A HN 0.267 nan 8.150 nan 0.000 0.456 25 P HA 0.116 nan 4.420 nan 0.000 0.260 25 P C 1.497 178.728 177.300 -0.116 0.000 1.222 25 P CA 0.300 63.265 63.100 -0.225 0.000 0.843 25 P CB 0.094 31.772 31.700 -0.036 0.000 1.159 26 L N 1.937 123.181 121.223 0.036 0.000 1.987 26 L HA -0.230 4.109 4.340 -0.001 0.000 0.230 26 L C 2.187 179.148 176.870 0.151 0.000 1.089 26 L CA 2.304 57.232 54.840 0.145 0.000 0.802 26 L CB -1.479 40.623 42.059 0.072 0.000 0.905 26 L HN -0.079 nan 8.230 nan 0.000 0.441 27 E N -1.197 119.052 120.200 0.082 0.000 2.338 27 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 27 E C 2.030 178.651 176.600 0.035 0.000 1.007 27 E CA 1.067 57.511 56.400 0.074 0.000 0.849 27 E CB -0.067 29.670 29.700 0.062 0.000 0.774 27 E HN 0.521 nan 8.360 nan 0.000 0.506 28 V N 0.503 120.372 119.914 -0.074 0.000 2.283 28 V HA -0.211 3.908 4.120 -0.001 0.000 0.243 28 V C 1.890 178.021 176.094 0.063 0.000 1.039 28 V CA 1.456 63.648 62.300 -0.179 0.000 1.016 28 V CB -0.593 30.844 31.823 -0.643 0.000 0.650 28 V HN 0.146 nan 8.190 nan 0.000 0.449 29 F N -0.086 120.029 119.950 0.276 0.000 2.161 29 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 29 F C 2.434 178.462 175.800 0.380 0.000 1.089 29 F CA 1.710 59.927 58.000 0.362 0.000 1.282 29 F CB -0.759 38.361 39.000 0.200 0.000 1.010 29 F HN 0.071 nan 8.300 nan 0.000 0.485 30 M N -0.839 119.011 119.600 0.417 0.000 2.132 30 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 30 M C 2.185 178.676 176.300 0.318 0.000 1.065 30 M CA 1.574 57.068 55.300 0.323 0.000 1.122 30 M CB -0.408 32.312 32.600 0.200 0.000 1.365 30 M HN -0.018 nan 8.290 nan 0.000 0.411 31 E N 1.385 121.719 120.200 0.224 0.000 2.051 31 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 31 E C 1.707 178.441 176.600 0.223 0.000 0.991 31 E CA 1.462 57.966 56.400 0.173 0.000 0.799 31 E CB -0.442 29.302 29.700 0.073 0.000 0.748 31 E HN 0.661 nan 8.360 nan 0.000 0.449 32 I N -2.429 118.285 120.570 0.239 0.000 2.614 32 I HA -0.089 4.080 4.170 -0.001 0.000 0.258 32 I C 1.558 177.759 176.117 0.140 0.000 1.189 32 I CA 1.053 62.456 61.300 0.172 0.000 1.462 32 I CB -0.324 37.767 38.000 0.152 0.000 1.092 32 I HN -0.052 nan 8.210 nan 0.000 0.442 33 F N 0.646 120.767 119.950 0.284 0.000 2.374 33 F HA 0.026 4.553 4.527 -0.001 0.000 0.291 33 F C 2.640 178.587 175.800 0.245 0.000 1.084 33 F CA 1.042 59.229 58.000 0.312 0.000 1.413 33 F CB -0.497 38.692 39.000 0.315 0.000 1.099 33 F HN 0.132 nan 8.300 nan 0.000 0.534 34 H N 1.115 120.369 119.070 0.307 0.000 2.389 34 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 34 H C 1.868 177.268 175.328 0.120 0.000 1.081 34 H CA 1.500 57.658 56.048 0.185 0.000 1.345 34 H CB 0.165 30.014 29.762 0.146 0.000 1.393 34 H HN 0.205 nan 8.280 nan 0.000 0.520 35 K N 0.148 120.673 120.400 0.208 0.000 2.103 35 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 35 K C 1.955 178.579 176.600 0.039 0.000 1.048 35 K CA 0.946 57.301 56.287 0.113 0.000 0.930 35 K CB 0.157 32.721 32.500 0.108 0.000 0.716 35 K HN 0.196 nan 8.250 nan 0.000 0.444 36 R N -0.392 120.136 120.500 0.045 0.000 2.313 36 R HA 0.041 4.381 4.340 -0.001 0.000 0.199 36 R C 1.061 177.329 176.300 -0.054 0.000 0.958 36 R CA 0.787 56.907 56.100 0.033 0.000 1.047 36 R CB -0.053 30.186 30.300 -0.101 0.000 0.955 36 R HN 0.444 nan 8.270 nan 0.000 0.481 37 G N 0.436 109.164 108.800 -0.120 0.000 2.137 37 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.237 37 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.237 37 G C -0.149 174.665 174.900 -0.142 0.000 1.002 37 G CA 0.132 45.101 45.100 -0.218 0.000 0.702 37 G HN 0.163 nan 8.290 nan 0.000 0.515 38 V N 0.815 120.737 119.914 0.014 0.000 2.327 38 V HA 0.734 4.853 4.120 -0.001 0.000 0.272 38 V C 0.731 176.965 176.094 0.234 0.000 1.019 38 V CA -0.543 61.853 62.300 0.161 0.000 0.814 38 V CB 1.009 33.063 31.823 0.385 0.000 1.040 38 V HN 1.137 nan 8.190 nan 0.000 0.440 39 A N 6.477 129.389 122.820 0.153 0.000 2.440 39 A HA 0.748 5.067 4.320 -0.001 0.000 0.251 39 A C -0.083 177.598 177.584 0.161 0.000 1.089 39 A CA -0.052 52.117 52.037 0.221 0.000 0.779 39 A CB 0.114 19.240 19.000 0.210 0.000 1.022 39 A HN 1.012 nan 8.150 nan 0.000 0.492 40 I N 0.128 120.790 120.570 0.152 0.000 2.608 40 I HA 0.670 4.840 4.170 -0.001 0.000 0.295 40 I C 0.323 176.474 176.117 0.058 0.000 1.049 40 I CA -0.622 60.708 61.300 0.050 0.000 1.063 40 I CB 2.099 40.059 38.000 -0.067 0.000 1.248 40 I HN 0.639 nan 8.210 nan 0.000 0.424 41 T N 1.962 116.531 114.554 0.025 0.000 2.813 41 T HA 0.452 4.801 4.350 -0.001 0.000 0.297 41 T C 1.229 175.945 174.700 0.026 0.000 1.036 41 T CA -0.004 62.113 62.100 0.029 0.000 1.044 41 T CB 1.587 70.462 68.868 0.011 0.000 0.993 41 T HN 0.857 nan 8.240 nan 0.000 0.535 42 A N 0.632 123.474 122.820 0.036 0.000 1.969 42 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 42 A C 2.176 179.761 177.584 0.002 0.000 1.169 42 A CA 1.484 53.544 52.037 0.037 0.000 0.635 42 A CB -0.939 18.091 19.000 0.051 0.000 0.810 42 A HN 0.944 nan 8.150 nan 0.000 0.445 43 E N 0.085 120.277 120.200 -0.013 0.000 2.072 43 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 43 E C 1.948 178.512 176.600 -0.059 0.000 0.985 43 E CA 1.426 57.803 56.400 -0.039 0.000 0.801 43 E CB -0.165 29.512 29.700 -0.039 0.000 0.750 43 E HN 0.746 nan 8.360 nan 0.000 0.452 44 E N 0.410 120.576 120.200 -0.058 0.000 2.047 44 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 44 E C 2.091 178.626 176.600 -0.108 0.000 0.987 44 E CA 0.914 57.257 56.400 -0.095 0.000 0.799 44 E CB -0.163 29.476 29.700 -0.100 0.000 0.752 44 E HN 0.265 nan 8.360 nan 0.000 0.449 45 A N 1.257 124.045 122.820 -0.052 0.000 2.019 45 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 45 A C 1.992 179.592 177.584 0.027 0.000 1.164 45 A CA 1.228 53.264 52.037 -0.002 0.000 0.644 45 A CB -0.274 18.794 19.000 0.114 0.000 0.805 45 A HN 0.071 nan 8.150 nan 0.000 0.449 46 R N -1.114 119.377 120.500 -0.015 0.000 2.223 46 R HA 0.070 4.410 4.340 -0.001 0.000 0.198 46 R C 2.075 178.319 176.300 -0.094 0.000 0.984 46 R CA 0.655 56.741 56.100 -0.024 0.000 1.018 46 R CB -0.121 30.146 30.300 -0.055 0.000 0.945 46 R HN 0.538 nan 8.270 nan 0.000 0.479 47 K N 1.566 121.880 120.400 -0.143 0.000 2.059 47 K HA -0.128 4.191 4.320 -0.001 0.000 0.212 47 K C -0.895 175.557 176.600 -0.246 0.000 1.050 47 K CA 1.456 57.636 56.287 -0.177 0.000 0.927 47 K CB -0.425 31.972 32.500 -0.172 0.000 0.714 47 K HN 0.126 nan 8.250 nan 0.000 0.447 48 P HA 0.031 nan 4.420 nan 0.000 0.258 48 P C -0.256 176.702 177.300 -0.569 0.000 1.416 48 P CA -0.098 62.664 63.100 -0.564 0.000 0.927 48 P CB -0.086 31.135 31.700 -0.798 0.000 1.444 49 M N 1.246 120.695 119.600 -0.253 0.000 2.284 49 M HA 0.297 4.776 4.480 -0.001 0.000 0.351 49 M C 1.326 177.620 176.300 -0.009 0.000 1.443 49 M CA 1.570 56.895 55.300 0.041 0.000 1.031 49 M CB -0.749 31.894 32.600 0.071 0.000 1.893 49 M HN 0.333 nan 8.290 nan 0.000 0.456 50 G N 3.573 112.396 108.800 0.037 0.000 2.612 50 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.200 50 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.200 50 G C -0.066 174.830 174.900 -0.007 0.000 1.053 50 G CA -0.169 44.929 45.100 -0.003 0.000 0.707 50 G HN 0.704 nan 8.290 nan 0.000 0.497 51 L N 1.842 123.047 121.223 -0.030 0.000 2.482 51 L HA 0.404 4.744 4.340 -0.001 0.000 0.273 51 L C 1.241 178.125 176.870 0.022 0.000 1.228 51 L CA -0.786 54.037 54.840 -0.029 0.000 0.827 51 L CB 0.201 42.206 42.059 -0.090 0.000 1.099 51 L HN 0.345 nan 8.230 nan 0.000 0.494 52 L N 2.172 123.406 121.223 0.018 0.000 2.578 52 L HA -0.069 4.270 4.340 -0.001 0.000 0.279 52 L C 1.223 178.106 176.870 0.022 0.000 1.227 52 L CA 0.419 55.273 54.840 0.023 0.000 0.900 52 L CB 0.112 42.172 42.059 0.003 0.000 1.144 52 L HN 0.437 nan 8.230 nan 0.000 0.496 53 K N 3.932 124.365 120.400 0.056 0.000 2.071 53 K HA -0.272 4.047 4.320 -0.001 0.000 0.217 53 K C 1.619 178.181 176.600 -0.064 0.000 1.054 53 K CA 2.326 58.644 56.287 0.052 0.000 0.937 53 K CB -0.790 31.799 32.500 0.148 0.000 0.719 53 K HN 0.757 nan 8.250 nan 0.000 0.454 54 I N 1.253 121.610 120.570 -0.354 0.000 2.286 54 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 54 I C 1.090 177.077 176.117 -0.217 0.000 1.115 54 I CA 1.769 62.705 61.300 -0.607 0.000 1.392 54 I CB -0.311 37.136 38.000 -0.921 0.000 1.065 54 I HN 0.144 nan 8.210 nan 0.000 0.418 55 D N -0.933 119.388 120.400 -0.132 0.000 2.178 55 D HA -0.229 4.410 4.640 -0.001 0.000 0.202 55 D C 2.013 178.279 176.300 -0.056 0.000 0.974 55 D CA 1.478 55.432 54.000 -0.077 0.000 0.841 55 D CB -0.372 40.398 40.800 -0.051 0.000 0.953 55 D HN 0.603 nan 8.370 nan 0.000 0.478 56 H N 0.110 119.094 119.070 -0.144 0.000 2.321 56 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 56 H C 2.000 177.189 175.328 -0.231 0.000 1.087 56 H CA 1.213 57.119 56.048 -0.235 0.000 1.319 56 H CB 0.205 29.794 29.762 -0.288 0.000 1.379 56 H HN -0.117 nan 8.280 nan 0.000 0.501 57 V N 0.792 120.791 119.914 0.143 0.000 2.343 57 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 57 V C 2.525 178.699 176.094 0.133 0.000 1.051 57 V CA 2.149 64.586 62.300 0.227 0.000 1.036 57 V CB -0.564 31.408 31.823 0.247 0.000 0.654 57 V HN 0.424 nan 8.190 nan 0.000 0.451 58 R N 0.299 120.811 120.500 0.020 0.000 2.120 58 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 58 R C 2.215 178.481 176.300 -0.056 0.000 1.123 58 R CA 1.511 57.592 56.100 -0.031 0.000 0.975 58 R CB -0.361 29.903 30.300 -0.061 0.000 0.866 58 R HN 0.485 nan 8.270 nan 0.000 0.446 59 A N 0.931 123.695 122.820 -0.094 0.000 1.930 59 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 59 A C 2.128 179.619 177.584 -0.155 0.000 1.175 59 A CA 0.946 52.891 52.037 -0.153 0.000 0.627 59 A CB -0.389 18.459 19.000 -0.253 0.000 0.815 59 A HN 0.331 nan 8.150 nan 0.000 0.443 60 L N -0.052 121.089 121.223 -0.135 0.000 2.046 60 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 60 L C 2.916 179.711 176.870 -0.126 0.000 1.077 60 L CA 1.828 56.550 54.840 -0.196 0.000 0.747 60 L CB -0.830 41.065 42.059 -0.274 0.000 0.896 60 L HN 0.629 nan 8.230 nan 0.000 0.432 61 T N -4.054 110.518 114.554 0.030 0.000 3.072 61 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 61 T C 1.546 176.202 174.700 -0.074 0.000 1.127 61 T CA 1.017 63.116 62.100 -0.002 0.000 1.107 61 T CB -0.002 68.805 68.868 -0.101 0.000 0.910 61 T HN 0.197 nan 8.240 nan 0.000 0.513 62 E N 0.275 120.428 120.200 -0.078 0.000 2.190 62 E HA 0.284 4.634 4.350 -0.001 0.000 0.191 62 E C 0.652 177.208 176.600 -0.074 0.000 0.978 62 E CA 0.080 56.432 56.400 -0.079 0.000 0.839 62 E CB -0.137 29.510 29.700 -0.088 0.000 0.787 62 E HN 0.538 nan 8.360 nan 0.000 0.473 63 M N 1.827 121.373 119.600 -0.090 0.000 2.327 63 M HA -0.010 4.469 4.480 -0.001 0.000 0.353 63 M C -1.782 174.488 176.300 -0.049 0.000 1.539 63 M CA -1.070 54.179 55.300 -0.084 0.000 1.039 63 M CB 0.379 32.910 32.600 -0.115 0.000 1.967 63 M HN -0.074 nan 8.290 nan 0.000 0.459 64 P HA -0.270 nan 4.420 nan 0.000 0.219 64 P C 1.364 178.666 177.300 0.004 0.000 1.158 64 P CA 1.350 64.441 63.100 -0.015 0.000 0.895 64 P CB -0.064 31.623 31.700 -0.020 0.000 0.792 65 R N -0.301 120.196 120.500 -0.006 0.000 2.070 65 R HA -0.081 4.259 4.340 -0.001 0.000 0.233 65 R C 2.291 178.613 176.300 0.037 0.000 1.137 65 R CA 1.569 57.675 56.100 0.009 0.000 0.945 65 R CB -1.218 29.077 30.300 -0.008 0.000 0.845 65 R HN 0.247 nan 8.270 nan 0.000 0.430 66 I N 0.351 120.933 120.570 0.019 0.000 2.252 66 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 66 I C 2.522 178.740 176.117 0.169 0.000 1.102 66 I CA 1.234 62.573 61.300 0.065 0.000 1.385 66 I CB -0.455 37.507 38.000 -0.063 0.000 1.064 66 I HN 0.136 nan 8.210 nan 0.000 0.414 67 A N 0.189 123.069 122.820 0.100 0.000 1.902 67 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 67 A C 2.503 180.191 177.584 0.173 0.000 1.181 67 A CA 2.040 54.147 52.037 0.117 0.000 0.623 67 A CB -0.669 18.351 19.000 0.034 0.000 0.818 67 A HN 0.359 nan 8.150 nan 0.000 0.443 68 S N -0.609 115.164 115.700 0.122 0.000 2.359 68 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 68 S C 2.017 176.705 174.600 0.147 0.000 1.035 68 S CA 1.710 59.977 58.200 0.112 0.000 1.018 68 S CB -0.274 62.967 63.200 0.068 0.000 0.876 68 S HN 0.692 nan 8.310 nan 0.000 0.448 69 E N 0.707 121.006 120.200 0.164 0.000 2.077 69 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 69 E C 1.677 178.414 176.600 0.229 0.000 0.989 69 E CA 1.017 57.512 56.400 0.157 0.000 0.800 69 E CB -0.288 29.499 29.700 0.146 0.000 0.746 69 E HN 0.623 nan 8.360 nan 0.000 0.452 70 W N 1.176 122.573 121.300 0.162 0.000 2.342 70 W HA -0.163 4.497 4.660 -0.001 0.000 0.297 70 W C 1.748 178.413 176.519 0.243 0.000 1.213 70 W CA 1.806 59.315 57.345 0.274 0.000 1.251 70 W CB -0.577 29.045 29.460 0.270 0.000 1.136 70 W HN 0.187 nan 8.180 nan 0.000 0.526 71 N N 0.605 119.568 118.700 0.438 0.000 2.244 71 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 71 N C 2.009 177.619 175.510 0.166 0.000 1.016 71 N CA 1.563 54.789 53.050 0.294 0.000 0.866 71 N CB -0.564 38.042 38.487 0.197 0.000 0.980 71 N HN 0.158 nan 8.380 nan 0.000 0.430 72 R N -0.072 120.495 120.500 0.111 0.000 2.062 72 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 72 R C 1.690 177.957 176.300 -0.054 0.000 1.136 72 R CA 1.413 57.530 56.100 0.027 0.000 0.948 72 R CB -0.318 29.992 30.300 0.017 0.000 0.845 72 R HN 0.050 nan 8.270 nan 0.000 0.430 73 V N 0.365 120.194 119.914 -0.142 0.000 2.270 73 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 73 V C 1.828 177.608 176.094 -0.522 0.000 1.043 73 V CA 1.723 63.771 62.300 -0.420 0.000 1.014 73 V CB -0.479 30.926 31.823 -0.696 0.000 0.645 73 V HN 0.254 nan 8.190 nan 0.000 0.447 74 F N -0.489 119.368 119.950 -0.155 0.000 2.776 74 F HA 0.321 4.848 4.527 -0.001 0.000 0.300 74 F C 1.483 177.296 175.800 0.021 0.000 1.116 74 F CA -0.080 57.863 58.000 -0.095 0.000 1.375 74 F CB -0.188 38.719 39.000 -0.155 0.000 1.109 74 F HN 0.009 nan 8.300 nan 0.000 0.585 75 R N 0.701 121.305 120.500 0.173 0.000 3.951 75 R HA -0.225 4.114 4.340 -0.001 0.000 0.352 75 R C -0.294 176.111 176.300 0.175 0.000 1.178 75 R CA 0.981 57.164 56.100 0.138 0.000 0.949 75 R CB -2.548 27.804 30.300 0.087 0.000 1.452 75 R HN 0.602 nan 8.270 nan 0.000 0.540 76 Q N -0.669 119.291 119.800 0.267 0.000 2.575 76 Q HA 0.621 4.960 4.340 -0.001 0.000 0.290 76 Q C -1.052 175.147 176.000 0.331 0.000 0.963 76 Q CA -1.187 54.759 55.803 0.238 0.000 0.783 76 Q CB 1.254 30.111 28.738 0.198 0.000 1.467 76 Q HN 0.066 nan 8.270 nan 0.000 0.402 77 L N 1.075 122.401 121.223 0.172 0.000 2.399 77 L HA 0.509 4.848 4.340 -0.001 0.000 0.266 77 L C -2.072 174.725 176.870 -0.122 0.000 1.114 77 L CA -2.236 52.636 54.840 0.053 0.000 0.804 77 L CB 0.770 42.824 42.059 -0.009 0.000 1.146 77 L HN 0.537 nan 8.230 nan 0.000 0.451 78 P HA -0.025 nan 4.420 nan 0.000 0.260 78 P C -0.570 176.548 177.300 -0.305 0.000 1.172 78 P CA 0.413 63.071 63.100 -0.738 0.000 0.760 78 P CB 0.358 31.404 31.700 -1.090 0.000 0.773 79 T N 2.627 117.071 114.554 -0.182 0.000 2.899 79 T HA 0.057 4.406 4.350 -0.001 0.000 0.284 79 T C 1.475 176.114 174.700 -0.103 0.000 1.004 79 T CA -0.430 61.612 62.100 -0.096 0.000 1.043 79 T CB 0.661 69.507 68.868 -0.037 0.000 1.013 79 T HN 0.389 nan 8.240 nan 0.000 0.518 80 E N 1.060 121.220 120.200 -0.068 0.000 2.160 80 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 80 E C 2.242 178.819 176.600 -0.038 0.000 0.991 80 E CA 1.077 57.444 56.400 -0.056 0.000 0.810 80 E CB -0.297 29.381 29.700 -0.038 0.000 0.742 80 E HN 0.690 nan 8.360 nan 0.000 0.466 81 A N 1.485 124.288 122.820 -0.028 0.000 1.898 81 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 81 A C 1.834 179.411 177.584 -0.011 0.000 1.181 81 A CA 1.632 53.664 52.037 -0.009 0.000 0.620 81 A CB -0.275 18.723 19.000 -0.003 0.000 0.819 81 A HN 0.100 nan 8.150 nan 0.000 0.442 82 D N 0.273 120.652 120.400 -0.035 0.000 2.084 82 D HA -0.134 4.505 4.640 -0.001 0.000 0.194 82 D C 1.905 178.170 176.300 -0.058 0.000 0.990 82 D CA 1.414 55.393 54.000 -0.035 0.000 0.826 82 D CB -0.422 40.337 40.800 -0.070 0.000 0.971 82 D HN 0.526 nan 8.370 nan 0.000 0.453 83 I N 0.513 121.025 120.570 -0.096 0.000 2.226 83 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 83 I C 2.485 178.621 176.117 0.032 0.000 1.100 83 I CA 0.980 62.245 61.300 -0.059 0.000 1.374 83 I CB -0.185 37.771 38.000 -0.075 0.000 1.057 83 I HN -0.071 nan 8.210 nan 0.000 0.413 84 Q N 0.891 120.709 119.800 0.030 0.000 2.084 84 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 84 Q C 2.036 178.101 176.000 0.108 0.000 0.978 84 Q CA 1.757 57.608 55.803 0.081 0.000 0.844 84 Q CB -0.157 28.609 28.738 0.048 0.000 0.898 84 Q HN 0.492 nan 8.270 nan 0.000 0.426 85 E N -0.901 119.336 120.200 0.062 0.000 2.047 85 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 85 E C 1.843 178.480 176.600 0.061 0.000 0.987 85 E CA 1.140 57.572 56.400 0.054 0.000 0.799 85 E CB -0.061 29.658 29.700 0.031 0.000 0.752 85 E HN 0.381 nan 8.360 nan 0.000 0.449 86 M N -0.335 119.298 119.600 0.055 0.000 2.159 86 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 86 M C 2.199 178.577 176.300 0.129 0.000 1.063 86 M CA 1.264 56.596 55.300 0.054 0.000 1.110 86 M CB -0.373 32.206 32.600 -0.034 0.000 1.374 86 M HN 0.235 nan 8.290 nan 0.000 0.411 87 Y N 1.406 121.741 120.300 0.058 0.000 2.293 87 Y HA -0.181 4.369 4.550 -0.001 0.000 0.291 87 Y C 2.011 177.992 175.900 0.135 0.000 1.137 87 Y CA 1.584 59.740 58.100 0.093 0.000 1.202 87 Y CB -0.176 38.303 38.460 0.032 0.000 0.990 87 Y HN 0.272 nan 8.280 nan 0.000 0.537 88 E N -0.225 119.989 120.200 0.024 0.000 2.106 88 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 88 E C 1.953 178.522 176.600 -0.052 0.000 0.984 88 E CA 1.391 57.780 56.400 -0.017 0.000 0.806 88 E CB -0.062 29.667 29.700 0.048 0.000 0.750 88 E HN 0.631 nan 8.360 nan 0.000 0.458 89 E N 0.035 120.224 120.200 -0.018 0.000 2.152 89 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 89 E C 1.753 178.305 176.600 -0.080 0.000 0.983 89 E CA 0.447 56.832 56.400 -0.026 0.000 0.818 89 E CB -0.096 29.610 29.700 0.009 0.000 0.758 89 E HN 0.188 nan 8.360 nan 0.000 0.467 90 F N 2.377 122.184 119.950 -0.239 0.000 2.102 90 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 90 F C 2.011 177.549 175.800 -0.437 0.000 1.105 90 F CA 1.585 59.384 58.000 -0.335 0.000 1.239 90 F CB 0.129 38.915 39.000 -0.357 0.000 0.991 90 F HN -0.077 nan 8.300 nan 0.000 0.474 91 E N 0.086 120.062 120.200 -0.373 0.000 2.047 91 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 91 E C 2.099 178.549 176.600 -0.249 0.000 0.987 91 E CA 1.540 57.652 56.400 -0.480 0.000 0.799 91 E CB -0.358 29.174 29.700 -0.279 0.000 0.752 91 E HN 0.575 nan 8.360 nan 0.000 0.449 92 E N 0.573 120.732 120.200 -0.069 0.000 2.097 92 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 92 E C 2.134 178.705 176.600 -0.047 0.000 1.000 92 E CA 1.091 57.504 56.400 0.021 0.000 0.804 92 E CB -0.128 29.571 29.700 -0.001 0.000 0.740 92 E HN 0.314 nan 8.360 nan 0.000 0.454 93 I N 0.632 121.096 120.570 -0.176 0.000 2.235 93 I HA -0.199 3.971 4.170 -0.001 0.000 0.241 93 I C 2.484 178.437 176.117 -0.274 0.000 1.085 93 I CA 0.353 61.530 61.300 -0.204 0.000 1.378 93 I CB -0.229 37.619 38.000 -0.253 0.000 1.076 93 I HN 0.169 nan 8.210 nan 0.000 0.415 94 L N 0.695 121.606 121.223 -0.520 0.000 2.043 94 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 94 L C 2.619 179.293 176.870 -0.326 0.000 1.075 94 L CA 2.310 56.804 54.840 -0.578 0.000 0.752 94 L CB -0.679 40.799 42.059 -0.968 0.000 0.891 94 L HN 0.126 nan 8.230 nan 0.000 0.432 95 F N 0.430 120.270 119.950 -0.183 0.000 2.134 95 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 95 F C 2.700 178.446 175.800 -0.090 0.000 1.097 95 F CA 1.191 59.120 58.000 -0.120 0.000 1.264 95 F CB -1.199 37.743 39.000 -0.098 0.000 1.001 95 F HN 0.161 nan 8.300 nan 0.000 0.479 96 A N 0.256 123.137 122.820 0.102 0.000 1.978 96 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 96 A C 1.804 179.409 177.584 0.034 0.000 1.170 96 A CA 2.081 54.146 52.037 0.047 0.000 0.636 96 A CB -1.101 17.908 19.000 0.015 0.000 0.810 96 A HN 0.477 nan 8.150 nan 0.000 0.448 97 I N -4.477 116.112 120.570 0.032 0.000 4.154 97 I HA 0.309 4.478 4.170 -0.001 0.000 0.334 97 I C 1.270 177.468 176.117 0.135 0.000 1.371 97 I CA -0.201 61.146 61.300 0.078 0.000 1.110 97 I CB 0.035 38.107 38.000 0.119 0.000 1.085 97 I HN -0.011 nan 8.210 nan 0.000 0.398 98 L N 2.434 123.699 121.223 0.070 0.000 2.013 98 L HA -0.009 4.330 4.340 -0.001 0.000 0.212 98 L C -0.342 176.575 176.870 0.078 0.000 1.073 98 L CA 2.508 57.377 54.840 0.050 0.000 0.753 98 L CB -1.707 40.335 42.059 -0.029 0.000 0.890 98 L HN 0.170 nan 8.230 nan 0.000 0.432 99 P HA -0.195 nan 4.420 nan 0.000 0.216 99 P C 1.416 178.729 177.300 0.021 0.000 1.150 99 P CA 1.699 64.815 63.100 0.027 0.000 0.843 99 P CB -0.108 31.599 31.700 0.012 0.000 0.787 100 R N -2.244 118.253 120.500 -0.005 0.000 2.148 100 R HA -0.082 4.257 4.340 -0.001 0.000 0.227 100 R C 0.407 176.580 176.300 -0.213 0.000 1.103 100 R CA 0.928 56.943 56.100 -0.141 0.000 0.983 100 R CB -0.459 29.690 30.300 -0.251 0.000 0.874 100 R HN 0.319 nan 8.270 nan 0.000 0.451 101 Y N -0.426 119.907 120.300 0.055 0.000 2.902 101 Y HA 0.422 4.971 4.550 -0.001 0.000 0.353 101 Y C 0.263 176.232 175.900 0.114 0.000 1.116 101 Y CA -0.552 57.610 58.100 0.104 0.000 1.222 101 Y CB 1.364 39.903 38.460 0.132 0.000 1.302 101 Y HN -0.007 nan 8.280 nan 0.000 0.590 102 A N 0.179 123.127 122.820 0.214 0.000 2.519 102 A HA 0.339 4.658 4.320 -0.001 0.000 0.236 102 A C -0.336 177.371 177.584 0.205 0.000 0.875 102 A CA -0.334 51.830 52.037 0.211 0.000 1.172 102 A CB -0.214 18.861 19.000 0.126 0.000 1.211 102 A HN 0.222 nan 8.150 nan 0.000 0.454 103 S N 2.336 118.144 115.700 0.180 0.000 2.442 103 S HA 0.571 5.041 4.470 -0.001 0.000 0.297 103 S C -2.755 171.931 174.600 0.143 0.000 1.131 103 S CA -0.997 57.287 58.200 0.140 0.000 1.092 103 S CB 1.155 64.405 63.200 0.083 0.000 0.998 103 S HN 0.265 nan 8.310 nan 0.000 0.478 104 P HA 0.064 nan 4.420 nan 0.000 0.265 104 P C -0.552 176.771 177.300 0.038 0.000 1.187 104 P CA 0.125 63.244 63.100 0.032 0.000 0.766 104 P CB 0.258 31.969 31.700 0.018 0.000 0.820 105 I N 3.397 123.974 120.570 0.012 0.000 2.496 105 I HA -0.017 4.152 4.170 -0.001 0.000 0.285 105 I C 1.752 177.894 176.117 0.042 0.000 1.080 105 I CA -0.200 61.155 61.300 0.091 0.000 1.404 105 I CB 0.198 38.270 38.000 0.120 0.000 1.403 105 I HN 0.435 nan 8.210 nan 0.000 0.539 106 N N 4.968 123.705 118.700 0.062 0.000 1.300 106 N HA -0.264 4.475 4.740 -0.001 0.000 0.110 106 N C 1.364 176.878 175.510 0.008 0.000 0.359 106 N CA 2.480 55.547 53.050 0.027 0.000 0.807 106 N CB -0.646 37.860 38.487 0.032 0.000 0.661 106 N HN 0.888 nan 8.380 nan 0.000 1.393 107 G N -0.572 108.233 108.800 0.009 0.000 3.523 107 G HA2 0.360 4.319 3.960 -0.001 0.000 0.270 107 G HA3 0.360 4.319 3.960 -0.001 0.000 0.270 107 G C 1.384 176.259 174.900 -0.040 0.000 1.134 107 G CA -0.052 45.042 45.100 -0.009 0.000 0.825 107 G HN 0.204 nan 8.290 nan 0.000 0.534 108 V N 0.698 120.560 119.914 -0.085 0.000 2.323 108 V HA -0.143 3.976 4.120 -0.001 0.000 0.244 108 V C 2.715 178.707 176.094 -0.170 0.000 1.041 108 V CA 1.750 63.944 62.300 -0.176 0.000 1.025 108 V CB -0.352 31.276 31.823 -0.325 0.000 0.656 108 V HN 0.346 nan 8.190 nan 0.000 0.451 109 K N 0.194 120.522 120.400 -0.120 0.000 2.113 109 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 109 K C 2.133 178.722 176.600 -0.018 0.000 1.047 109 K CA 1.697 57.959 56.287 -0.041 0.000 0.928 109 K CB -0.261 32.244 32.500 0.008 0.000 0.716 109 K HN 0.550 nan 8.250 nan 0.000 0.446 110 E N 0.698 120.886 120.200 -0.020 0.000 2.058 110 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 110 E C 2.244 178.843 176.600 -0.002 0.000 0.997 110 E CA 1.293 57.690 56.400 -0.005 0.000 0.801 110 E CB -0.676 29.021 29.700 -0.005 0.000 0.746 110 E HN 0.135 nan 8.360 nan 0.000 0.450 111 V N 2.135 122.041 119.914 -0.013 0.000 2.358 111 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 111 V C 2.504 178.613 176.094 0.025 0.000 1.047 111 V CA 1.171 63.475 62.300 0.007 0.000 1.035 111 V CB -0.478 31.350 31.823 0.008 0.000 0.658 111 V HN 0.144 nan 8.190 nan 0.000 0.452 112 I N 1.053 121.616 120.570 -0.011 0.000 2.091 112 I HA -0.273 3.896 4.170 -0.001 0.000 0.239 112 I C 2.737 178.888 176.117 0.057 0.000 1.061 112 I CA 2.267 63.581 61.300 0.024 0.000 1.317 112 I CB -1.640 36.366 38.000 0.010 0.000 1.031 112 I HN 0.333 nan 8.210 nan 0.000 0.401 113 A N -0.338 122.505 122.820 0.040 0.000 1.933 113 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 113 A C 2.595 180.201 177.584 0.035 0.000 1.175 113 A CA 2.046 54.106 52.037 0.038 0.000 0.628 113 A CB -0.834 18.183 19.000 0.029 0.000 0.814 113 A HN 0.429 nan 8.150 nan 0.000 0.444 114 S N -0.654 115.064 115.700 0.031 0.000 2.399 114 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 114 S C 1.849 176.470 174.600 0.034 0.000 1.022 114 S CA 1.346 59.562 58.200 0.026 0.000 0.983 114 S CB -0.452 62.760 63.200 0.020 0.000 0.803 114 S HN 0.513 nan 8.310 nan 0.000 0.480 115 L N 0.444 121.699 121.223 0.054 0.000 2.072 115 L HA 0.057 4.396 4.340 -0.001 0.000 0.205 115 L C 2.852 179.758 176.870 0.060 0.000 1.079 115 L CA 0.956 55.836 54.840 0.067 0.000 0.752 115 L CB -0.414 41.716 42.059 0.119 0.000 0.906 115 L HN 0.201 nan 8.230 nan 0.000 0.436 116 R N 0.146 120.684 120.500 0.062 0.000 2.152 116 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 116 R C 2.043 178.365 176.300 0.037 0.000 1.117 116 R CA 1.085 57.217 56.100 0.053 0.000 0.981 116 R CB -0.162 30.169 30.300 0.052 0.000 0.870 116 R HN 0.476 nan 8.270 nan 0.000 0.451 117 E N 0.262 120.481 120.200 0.030 0.000 2.150 117 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 117 E C 1.247 177.857 176.600 0.016 0.000 0.985 117 E CA 0.750 57.162 56.400 0.021 0.000 0.814 117 E CB 0.087 29.797 29.700 0.017 0.000 0.752 117 E HN 0.222 nan 8.360 nan 0.000 0.466 118 R N -0.018 120.493 120.500 0.017 0.000 2.423 118 R HA 0.096 4.435 4.340 -0.001 0.000 0.248 118 R C 0.591 176.898 176.300 0.010 0.000 1.019 118 R CA 0.341 56.446 56.100 0.009 0.000 1.119 118 R CB 0.290 30.592 30.300 0.004 0.000 1.176 118 R HN 0.138 nan 8.270 nan 0.000 0.526 119 G N 1.689 110.500 108.800 0.018 0.000 2.305 119 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.287 119 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.287 119 G C 0.040 174.956 174.900 0.025 0.000 1.036 119 G CA 0.060 45.172 45.100 0.020 0.000 0.887 119 G HN 0.319 nan 8.290 nan 0.000 0.505 120 I N 0.343 120.936 120.570 0.038 0.000 2.359 120 I HA 0.308 4.477 4.170 -0.001 0.000 0.294 120 I C 0.505 176.665 176.117 0.072 0.000 0.987 120 I CA -1.000 60.330 61.300 0.050 0.000 1.225 120 I CB 1.242 39.275 38.000 0.055 0.000 1.366 120 I HN -0.122 nan 8.210 nan 0.000 0.466 121 K N 6.461 126.904 120.400 0.072 0.000 2.270 121 K HA 0.428 4.747 4.320 -0.001 0.000 0.276 121 K C -0.545 176.129 176.600 0.124 0.000 1.023 121 K CA -0.391 55.950 56.287 0.091 0.000 0.955 121 K CB 1.358 33.907 32.500 0.081 0.000 0.975 121 K HN 0.399 nan 8.250 nan 0.000 0.471 122 I N 2.307 122.972 120.570 0.158 0.000 2.382 122 I HA 0.277 4.446 4.170 -0.001 0.000 0.285 122 I C 0.674 176.931 176.117 0.235 0.000 1.007 122 I CA -0.414 61.023 61.300 0.228 0.000 1.142 122 I CB 0.893 39.047 38.000 0.256 0.000 1.289 122 I HN 0.588 nan 8.210 nan 0.000 0.453 123 G N 4.017 112.955 108.800 0.230 0.000 2.537 123 G HA2 0.765 4.725 3.960 -0.001 0.000 0.323 123 G HA3 0.765 4.725 3.960 -0.001 0.000 0.323 123 G C -0.901 174.157 174.900 0.263 0.000 1.207 123 G CA -0.481 44.779 45.100 0.267 0.000 0.976 123 G HN 0.618 nan 8.290 nan 0.000 0.487 124 S N -1.282 114.589 115.700 0.285 0.000 2.533 124 S HA 0.792 5.262 4.470 -0.001 0.000 0.271 124 S C -0.503 174.295 174.600 0.329 0.000 1.143 124 S CA -0.209 58.173 58.200 0.304 0.000 0.891 124 S CB 1.711 65.136 63.200 0.375 0.000 1.105 124 S HN 1.415 nan 8.310 nan 0.000 0.468 125 T N -0.994 113.749 114.554 0.315 0.000 2.916 125 T HA 0.879 5.229 4.350 -0.001 0.000 0.292 125 T C -0.263 174.646 174.700 0.348 0.000 1.064 125 T CA -0.573 61.689 62.100 0.269 0.000 1.011 125 T CB 1.786 70.752 68.868 0.163 0.000 1.152 125 T HN 1.079 nan 8.240 nan 0.000 0.510 126 T N -1.533 113.170 114.554 0.248 0.000 2.762 126 T HA 0.647 4.997 4.350 -0.001 0.000 0.301 126 T C 0.729 175.497 174.700 0.112 0.000 1.299 126 T CA 0.065 62.301 62.100 0.226 0.000 1.005 126 T CB 1.145 70.153 68.868 0.235 0.000 1.377 126 T HN 0.997 nan 8.240 nan 0.000 0.504 127 G N -0.190 108.631 108.800 0.035 0.000 2.939 127 G HA2 0.247 4.206 3.960 -0.001 0.000 0.216 127 G HA3 0.247 4.206 3.960 -0.001 0.000 0.216 127 G C -0.315 174.598 174.900 0.022 0.000 1.125 127 G CA 0.026 45.123 45.100 -0.005 0.000 0.766 127 G HN 0.541 nan 8.290 nan 0.000 0.541 128 Y N 2.256 122.612 120.300 0.094 0.000 2.336 128 Y HA 0.354 4.903 4.550 -0.001 0.000 0.331 128 Y C 1.542 177.480 175.900 0.064 0.000 1.211 128 Y CA -0.875 57.271 58.100 0.077 0.000 1.346 128 Y CB 0.677 39.151 38.460 0.023 0.000 1.271 128 Y HN 0.023 nan 8.280 nan 0.000 0.538 129 T N -0.636 114.088 114.554 0.283 0.000 2.766 129 T HA 0.176 4.526 4.350 -0.001 0.000 0.295 129 T C 1.408 176.192 174.700 0.141 0.000 1.024 129 T CA -0.576 61.639 62.100 0.192 0.000 1.018 129 T CB 0.844 69.847 68.868 0.225 0.000 1.002 129 T HN 0.780 nan 8.240 nan 0.000 0.532 130 R N 0.275 120.835 120.500 0.100 0.000 2.080 130 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 130 R C 2.445 178.777 176.300 0.054 0.000 1.137 130 R CA 2.065 58.197 56.100 0.053 0.000 0.943 130 R CB -0.494 29.833 30.300 0.044 0.000 0.846 130 R HN 0.964 nan 8.270 nan 0.000 0.431 131 E N 0.114 120.374 120.200 0.100 0.000 2.097 131 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 131 E C 2.025 178.727 176.600 0.170 0.000 1.000 131 E CA 1.635 58.102 56.400 0.113 0.000 0.804 131 E CB -0.087 29.710 29.700 0.162 0.000 0.740 131 E HN 0.382 nan 8.360 nan 0.000 0.454 132 M N -0.396 119.340 119.600 0.227 0.000 2.132 132 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 132 M C 2.136 178.391 176.300 -0.076 0.000 1.065 132 M CA 1.105 56.498 55.300 0.156 0.000 1.122 132 M CB 0.073 32.727 32.600 0.091 0.000 1.365 132 M HN 0.213 nan 8.290 nan 0.000 0.411 133 M N 0.084 119.638 119.600 -0.076 0.000 2.229 133 M HA -0.186 4.293 4.480 -0.001 0.000 0.264 133 M C 1.394 177.580 176.300 -0.190 0.000 1.063 133 M CA 1.472 56.652 55.300 -0.200 0.000 1.114 133 M CB -1.322 31.170 32.600 -0.180 0.000 1.387 133 M HN 0.200 nan 8.290 nan 0.000 0.420 134 D N 0.525 120.866 120.400 -0.097 0.000 2.133 134 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 134 D C 2.077 178.325 176.300 -0.086 0.000 0.997 134 D CA 1.340 55.292 54.000 -0.080 0.000 0.840 134 D CB -0.234 40.539 40.800 -0.045 0.000 0.947 134 D HN 0.386 nan 8.370 nan 0.000 0.452 135 I N 0.493 121.018 120.570 -0.075 0.000 2.202 135 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 135 I C 2.467 178.526 176.117 -0.097 0.000 1.091 135 I CA 0.637 61.899 61.300 -0.064 0.000 1.368 135 I CB -0.217 37.771 38.000 -0.020 0.000 1.058 135 I HN -0.105 nan 8.210 nan 0.000 0.410 136 V N 1.121 120.926 119.914 -0.182 0.000 2.358 136 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 136 V C 2.722 178.704 176.094 -0.188 0.000 1.047 136 V CA 1.913 64.095 62.300 -0.198 0.000 1.035 136 V CB -1.109 30.508 31.823 -0.345 0.000 0.658 136 V HN 0.472 nan 8.190 nan 0.000 0.452 137 A N -0.046 122.600 122.820 -0.290 0.000 1.902 137 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 137 A C 2.354 179.912 177.584 -0.044 0.000 1.181 137 A CA 2.191 54.086 52.037 -0.236 0.000 0.623 137 A CB -0.478 18.372 19.000 -0.251 0.000 0.818 137 A HN 0.523 nan 8.150 nan 0.000 0.443 138 K N -0.593 119.780 120.400 -0.045 0.000 2.026 138 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 138 K C 2.078 178.692 176.600 0.023 0.000 1.048 138 K CA 1.810 58.093 56.287 -0.007 0.000 0.929 138 K CB -0.135 32.354 32.500 -0.018 0.000 0.713 138 K HN 0.365 nan 8.250 nan 0.000 0.439 139 E N 0.404 120.617 120.200 0.022 0.000 2.072 139 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 139 E C 1.607 178.267 176.600 0.100 0.000 0.985 139 E CA 1.451 57.880 56.400 0.048 0.000 0.801 139 E CB -0.213 29.509 29.700 0.036 0.000 0.750 139 E HN 0.395 nan 8.360 nan 0.000 0.452 140 A N 0.767 123.679 122.820 0.154 0.000 1.902 140 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 140 A C 2.422 180.154 177.584 0.248 0.000 1.181 140 A CA 1.960 54.170 52.037 0.288 0.000 0.623 140 A CB -0.973 18.366 19.000 0.565 0.000 0.818 140 A HN 0.360 nan 8.150 nan 0.000 0.443 141 A N -0.417 122.510 122.820 0.178 0.000 2.019 141 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 141 A C 2.050 179.687 177.584 0.089 0.000 1.164 141 A CA 1.341 53.448 52.037 0.116 0.000 0.644 141 A CB -0.534 18.511 19.000 0.075 0.000 0.805 141 A HN 0.487 nan 8.150 nan 0.000 0.449 142 L N -1.211 120.062 121.223 0.083 0.000 2.291 142 L HA -0.117 4.222 4.340 -0.001 0.000 0.214 142 L C 1.951 178.861 176.870 0.067 0.000 1.120 142 L CA 0.847 55.724 54.840 0.061 0.000 0.799 142 L CB -0.257 41.830 42.059 0.047 0.000 0.925 142 L HN 0.467 nan 8.230 nan 0.000 0.446 143 Q N -0.435 119.421 119.800 0.093 0.000 2.201 143 Q HA 0.189 4.528 4.340 -0.001 0.000 0.217 143 Q C 1.132 177.192 176.000 0.100 0.000 0.860 143 Q CA 0.458 56.314 55.803 0.088 0.000 0.984 143 Q CB 0.883 29.676 28.738 0.092 0.000 1.095 143 Q HN 0.518 nan 8.270 nan 0.000 0.477 144 G N 0.843 109.705 108.800 0.104 0.000 2.194 144 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.236 144 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.236 144 G C -0.505 174.488 174.900 0.155 0.000 0.987 144 G CA -0.257 44.905 45.100 0.103 0.000 0.635 144 G HN 0.409 nan 8.290 nan 0.000 0.520 145 Y N 1.375 121.700 120.300 0.041 0.000 2.335 145 Y HA 0.679 5.228 4.550 -0.001 0.000 0.338 145 Y C -0.090 175.863 175.900 0.090 0.000 0.977 145 Y CA -1.141 56.971 58.100 0.020 0.000 1.114 145 Y CB 1.408 39.851 38.460 -0.028 0.000 1.182 145 Y HN 0.148 nan 8.280 nan 0.000 0.463 146 K N 9.027 129.072 120.400 -0.593 0.000 2.707 146 K HA 0.303 4.622 4.320 -0.001 0.000 0.283 146 K C -3.230 173.119 176.600 -0.419 0.000 1.105 146 K CA -1.425 54.624 56.287 -0.396 0.000 1.018 146 K CB 1.252 33.694 32.500 -0.097 0.000 1.315 146 K HN 0.464 nan 8.250 nan 0.000 0.495 147 P HA 0.125 nan 4.420 nan 0.000 0.274 147 P C -0.152 177.166 177.300 0.029 0.000 1.246 147 P CA -0.116 62.879 63.100 -0.176 0.000 0.795 147 P CB 0.868 32.519 31.700 -0.082 0.000 1.006 148 D N -0.668 119.799 120.400 0.111 0.000 2.182 148 D HA -0.053 4.587 4.640 -0.001 0.000 0.201 148 D C 0.349 176.828 176.300 0.298 0.000 0.986 148 D CA 1.684 55.783 54.000 0.166 0.000 0.847 148 D CB -0.150 40.745 40.800 0.158 0.000 0.942 148 D HN 0.306 nan 8.370 nan 0.000 0.467 149 F N -0.362 119.655 119.950 0.112 0.000 2.678 149 F HA 0.385 4.912 4.527 -0.000 0.000 0.308 149 F C -2.006 173.914 175.800 0.201 0.000 1.118 149 F CA -1.424 56.657 58.000 0.136 0.000 0.959 149 F CB 1.250 40.322 39.000 0.121 0.000 1.305 149 F HN -0.240 nan 8.300 nan 0.000 0.443 150 L N 3.660 124.537 121.223 -0.577 0.000 2.431 150 L HA 0.944 5.283 4.340 -0.001 0.000 0.266 150 L C -1.980 174.599 176.870 -0.485 0.000 0.978 150 L CA -0.885 53.818 54.840 -0.227 0.000 0.822 150 L CB 1.686 43.784 42.059 0.064 0.000 1.310 150 L HN 0.355 nan 8.230 nan 0.000 0.409 151 V N 1.567 121.420 119.914 -0.103 0.000 2.735 151 V HA 0.885 5.005 4.120 -0.001 0.000 0.310 151 V C 0.245 176.379 176.094 0.066 0.000 1.061 151 V CA 0.239 62.528 62.300 -0.019 0.000 0.913 151 V CB 2.053 33.965 31.823 0.148 0.000 1.005 151 V HN 1.103 nan 8.190 nan 0.000 0.428 152 T N 0.873 115.462 114.554 0.059 0.000 2.926 152 T HA 0.536 4.885 4.350 -0.001 0.000 0.289 152 T C -2.441 172.316 174.700 0.095 0.000 1.054 152 T CA -2.214 59.934 62.100 0.080 0.000 1.015 152 T CB 2.327 71.231 68.868 0.059 0.000 1.167 152 T HN 0.343 nan 8.240 nan 0.000 0.526 153 P HA 0.026 nan 4.420 nan 0.000 0.225 153 P C 0.793 178.141 177.300 0.079 0.000 1.148 153 P CA 0.714 63.869 63.100 0.092 0.000 0.779 153 P CB 0.042 31.786 31.700 0.075 0.000 0.780 154 D N -0.869 119.574 120.400 0.072 0.000 2.269 154 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 154 D C 1.075 177.411 176.300 0.060 0.000 0.963 154 D CA 0.929 54.965 54.000 0.060 0.000 0.864 154 D CB -0.208 40.629 40.800 0.061 0.000 0.936 154 D HN 0.210 nan 8.370 nan 0.000 0.505 155 D N 0.325 120.771 120.400 0.076 0.000 2.277 155 D HA -0.037 4.603 4.640 -0.001 0.000 0.208 155 D C 1.182 177.536 176.300 0.090 0.000 0.962 155 D CA 0.402 54.454 54.000 0.088 0.000 0.865 155 D CB 0.770 41.638 40.800 0.113 0.000 0.939 155 D HN 0.172 nan 8.370 nan 0.000 0.510 156 V N -2.912 117.061 119.914 0.098 0.000 3.164 156 V HA 0.423 4.542 4.120 -0.001 0.000 0.313 156 V C -2.089 174.038 176.094 0.055 0.000 1.188 156 V CA -1.611 60.745 62.300 0.093 0.000 1.058 156 V CB 1.096 33.045 31.823 0.211 0.000 1.110 156 V HN -0.371 nan 8.190 nan 0.000 0.453 157 P HA 0.287 nan 4.420 nan 0.000 0.223 157 P C 0.115 177.430 177.300 0.025 0.000 1.151 157 P CA 1.747 64.814 63.100 -0.055 0.000 0.787 157 P CB 0.136 31.683 31.700 -0.254 0.000 0.788 158 A N -1.949 120.978 122.820 0.179 0.000 2.590 158 A HA 0.583 4.902 4.320 -0.001 0.000 0.294 158 A C 0.083 177.754 177.584 0.145 0.000 1.046 158 A CA -0.240 51.836 52.037 0.066 0.000 0.684 158 A CB 0.387 19.227 19.000 -0.266 0.000 1.279 158 A HN 0.094 nan 8.150 nan 0.000 0.415 159 G N -0.034 108.834 108.800 0.113 0.000 2.531 159 G HA2 0.523 4.483 3.960 -0.001 0.000 0.253 159 G HA3 0.523 4.483 3.960 -0.001 0.000 0.253 159 G C 0.063 175.027 174.900 0.108 0.000 1.439 159 G CA -0.854 44.307 45.100 0.102 0.000 1.056 159 G HN 0.919 nan 8.290 nan 0.000 0.555 160 R N 0.677 121.193 120.500 0.026 0.000 2.756 160 R HA 0.068 4.407 4.340 -0.001 0.000 0.264 160 R C -1.539 174.705 176.300 -0.093 0.000 1.026 160 R CA -0.572 55.491 56.100 -0.061 0.000 1.121 160 R CB 0.509 30.768 30.300 -0.068 0.000 0.999 160 R HN 0.334 nan 8.270 nan 0.000 0.449 161 P HA -0.054 nan 4.420 nan 0.000 0.253 161 P C -0.605 176.407 177.300 -0.479 0.000 1.260 161 P CA 0.310 63.204 63.100 -0.345 0.000 0.800 161 P CB 0.225 31.704 31.700 -0.369 0.000 1.162 162 Y N 2.398 122.436 120.300 -0.436 0.000 2.702 162 Y HA 0.028 4.577 4.550 -0.001 0.000 0.336 162 Y C -0.561 174.847 175.900 -0.820 0.000 1.235 162 Y CA -1.504 56.096 58.100 -0.833 0.000 1.492 162 Y CB -0.201 37.600 38.460 -1.100 0.000 1.308 162 Y HN 0.033 nan 8.280 nan 0.000 0.589 163 P HA -0.047 nan 4.420 nan 0.000 0.257 163 P C 0.493 177.417 177.300 -0.627 0.000 1.281 163 P CA 0.552 63.218 63.100 -0.723 0.000 0.826 163 P CB -0.023 31.196 31.700 -0.800 0.000 1.237 164 W N 0.574 121.705 121.300 -0.283 0.000 2.315 164 W HA -0.179 4.480 4.660 -0.001 0.000 0.323 164 W C 2.492 178.987 176.519 -0.040 0.000 1.233 164 W CA 0.310 57.565 57.345 -0.149 0.000 1.267 164 W CB -1.338 28.103 29.460 -0.031 0.000 1.160 164 W HN -0.136 nan 8.180 nan 0.000 0.474 165 M N -0.427 119.300 119.600 0.212 0.000 2.106 165 M HA -0.245 4.234 4.480 -0.001 0.000 0.259 165 M C 2.081 178.495 176.300 0.191 0.000 1.068 165 M CA 1.545 56.959 55.300 0.191 0.000 1.100 165 M CB -1.023 31.663 32.600 0.142 0.000 1.351 165 M HN 0.139 nan 8.290 nan 0.000 0.404 166 C N -0.864 118.498 119.300 0.103 0.000 2.440 166 C HA -0.149 4.310 4.460 -0.001 0.000 0.278 166 C C 2.666 177.832 174.990 0.293 0.000 1.295 166 C CA 0.386 59.488 59.018 0.141 0.000 1.738 166 C CB -1.035 26.730 27.740 0.042 0.000 1.987 166 C HN 0.468 nan 8.230 nan 0.000 0.492 167 Y N 1.555 121.968 120.300 0.189 0.000 2.181 167 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 167 Y C 2.418 178.412 175.900 0.156 0.000 1.146 167 Y CA 1.437 59.641 58.100 0.173 0.000 1.164 167 Y CB -1.079 37.510 38.460 0.214 0.000 0.982 167 Y HN 0.282 nan 8.280 nan 0.000 0.515 168 K N 0.727 121.340 120.400 0.354 0.000 2.032 168 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 168 K C 1.802 178.560 176.600 0.263 0.000 1.048 168 K CA 1.604 58.062 56.287 0.285 0.000 0.927 168 K CB -0.344 32.350 32.500 0.323 0.000 0.712 168 K HN 0.165 nan 8.250 nan 0.000 0.441 169 N N 0.174 119.067 118.700 0.322 0.000 2.069 169 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 169 N C 1.682 177.293 175.510 0.168 0.000 1.031 169 N CA 1.578 54.814 53.050 0.310 0.000 0.852 169 N CB -0.328 38.342 38.487 0.305 0.000 1.018 169 N HN 0.357 nan 8.380 nan 0.000 0.423 170 A N 1.497 124.428 122.820 0.186 0.000 1.908 170 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 170 A C 2.364 180.005 177.584 0.095 0.000 1.181 170 A CA 1.326 53.453 52.037 0.149 0.000 0.627 170 A CB -0.486 18.621 19.000 0.178 0.000 0.818 170 A HN 0.205 nan 8.150 nan 0.000 0.445 171 M N -1.541 118.104 119.600 0.076 0.000 2.066 171 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 171 M C 2.251 178.522 176.300 -0.048 0.000 1.074 171 M CA 2.030 57.341 55.300 0.019 0.000 1.114 171 M CB -0.487 32.126 32.600 0.022 0.000 1.306 171 M HN 0.335 nan 8.290 nan 0.000 0.411 172 E N 0.650 120.757 120.200 -0.154 0.000 2.153 172 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 172 E C 1.713 178.168 176.600 -0.241 0.000 0.988 172 E CA 1.102 57.290 56.400 -0.353 0.000 0.811 172 E CB -0.267 28.834 29.700 -1.000 0.000 0.746 172 E HN 0.450 nan 8.360 nan 0.000 0.466 173 L N -1.272 119.881 121.223 -0.116 0.000 2.591 173 L HA 0.189 4.528 4.340 -0.001 0.000 0.228 173 L C 1.207 178.088 176.870 0.019 0.000 1.133 173 L CA 0.287 55.114 54.840 -0.022 0.000 0.880 173 L CB -0.203 41.885 42.059 0.048 0.000 1.033 173 L HN 0.280 nan 8.230 nan 0.000 0.450 174 G N 1.101 109.919 108.800 0.031 0.000 2.305 174 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.287 174 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.287 174 G C -0.006 174.970 174.900 0.125 0.000 1.036 174 G CA 0.309 45.462 45.100 0.088 0.000 0.887 174 G HN 0.168 nan 8.290 nan 0.000 0.505 175 V N 0.204 120.191 119.914 0.123 0.000 2.581 175 V HA 0.903 5.023 4.120 -0.001 0.000 0.303 175 V C -0.031 176.153 176.094 0.150 0.000 1.041 175 V CA -0.274 62.066 62.300 0.066 0.000 0.907 175 V CB 1.494 33.358 31.823 0.068 0.000 0.994 175 V HN 0.955 nan 8.190 nan 0.000 0.442 176 Y N 2.687 122.981 120.300 -0.009 0.000 2.638 176 Y HA 0.707 5.256 4.550 -0.001 0.000 0.334 176 Y C -3.356 172.381 175.900 -0.271 0.000 1.182 176 Y CA -2.315 55.731 58.100 -0.090 0.000 1.102 176 Y CB 0.600 39.008 38.460 -0.088 0.000 1.343 176 Y HN 0.437 nan 8.280 nan 0.000 0.463 177 P HA 0.203 nan 4.420 nan 0.000 0.277 177 P C 0.895 178.196 177.300 0.001 0.000 1.276 177 P CA -0.588 62.486 63.100 -0.044 0.000 0.788 177 P CB 0.596 32.233 31.700 -0.105 0.000 1.114 178 M N 0.627 120.247 119.600 0.034 0.000 2.202 178 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 178 M C 1.171 177.510 176.300 0.065 0.000 1.063 178 M CA 1.719 57.065 55.300 0.076 0.000 1.097 178 M CB -1.867 30.794 32.600 0.101 0.000 1.382 178 M HN 0.423 nan 8.290 nan 0.000 0.413 179 N N -0.481 118.235 118.700 0.027 0.000 2.501 179 N HA -0.128 4.611 4.740 -0.001 0.000 0.195 179 N C 0.794 176.504 175.510 0.334 0.000 1.213 179 N CA 0.693 53.741 53.050 -0.003 0.000 0.864 179 N CB -1.121 37.270 38.487 -0.161 0.000 0.999 179 N HN 0.518 nan 8.380 nan 0.000 0.454 180 H N -0.900 118.238 119.070 0.113 0.000 2.520 180 H HA 0.335 4.891 4.556 -0.001 0.000 0.284 180 H C -0.108 175.297 175.328 0.129 0.000 1.037 180 H CA -0.276 55.848 56.048 0.127 0.000 1.168 180 H CB 0.472 30.251 29.762 0.029 0.000 1.497 180 H HN 0.183 nan 8.280 nan 0.000 0.547 181 M N 1.136 120.893 119.600 0.261 0.000 2.591 181 M HA 0.397 4.876 4.480 -0.001 0.000 0.306 181 M C -1.014 175.416 176.300 0.218 0.000 1.190 181 M CA -0.661 54.748 55.300 0.181 0.000 0.889 181 M CB 3.369 36.048 32.600 0.132 0.000 1.728 181 M HN -0.035 nan 8.290 nan 0.000 0.458 182 I N 2.088 122.736 120.570 0.129 0.000 2.433 182 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 182 I C -0.309 175.794 176.117 -0.024 0.000 1.001 182 I CA -0.873 60.505 61.300 0.130 0.000 1.119 182 I CB 1.726 39.768 38.000 0.070 0.000 1.289 182 I HN 0.416 nan 8.210 nan 0.000 0.438 183 K N 6.379 126.783 120.400 0.008 0.000 2.263 183 K HA 0.454 4.773 4.320 -0.001 0.000 0.272 183 K C -1.304 175.231 176.600 -0.108 0.000 1.033 183 K CA -0.479 55.763 56.287 -0.076 0.000 0.884 183 K CB 1.410 33.890 32.500 -0.034 0.000 1.107 183 K HN 0.338 nan 8.250 nan 0.000 0.460 184 V N 3.363 123.152 119.914 -0.209 0.000 2.370 184 V HA 0.667 4.786 4.120 -0.001 0.000 0.283 184 V C 0.666 176.725 176.094 -0.058 0.000 1.023 184 V CA -0.699 61.522 62.300 -0.132 0.000 0.857 184 V CB 1.303 33.054 31.823 -0.120 0.000 0.985 184 V HN 0.868 nan 8.190 nan 0.000 0.443 185 G N 2.618 111.350 108.800 -0.114 0.000 2.766 185 G HA2 0.621 4.580 3.960 -0.001 0.000 0.288 185 G HA3 0.621 4.580 3.960 -0.001 0.000 0.288 185 G C -0.384 174.404 174.900 -0.186 0.000 1.408 185 G CA 0.090 45.129 45.100 -0.101 0.000 0.852 185 G HN 0.606 nan 8.290 nan 0.000 0.487 186 D N -1.795 118.568 120.400 -0.062 0.000 2.525 186 D HA 0.082 4.721 4.640 -0.001 0.000 0.231 186 D C 0.657 177.152 176.300 0.326 0.000 1.216 186 D CA 0.484 54.539 54.000 0.092 0.000 0.813 186 D CB 0.690 41.547 40.800 0.094 0.000 1.108 186 D HN 0.548 nan 8.370 nan 0.000 0.524 187 T N -2.913 111.759 114.554 0.196 0.000 2.940 187 T HA 0.418 4.767 4.350 -0.001 0.000 0.288 187 T C 1.329 176.147 174.700 0.197 0.000 1.045 187 T CA -0.523 61.692 62.100 0.191 0.000 1.018 187 T CB 1.920 70.820 68.868 0.054 0.000 1.151 187 T HN -0.239 nan 8.240 nan 0.000 0.529 188 V N 1.544 121.523 119.914 0.107 0.000 2.358 188 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 188 V C 3.098 179.181 176.094 -0.018 0.000 1.047 188 V CA 2.525 64.859 62.300 0.057 0.000 1.035 188 V CB -1.011 30.800 31.823 -0.021 0.000 0.658 188 V HN 1.097 nan 8.190 nan 0.000 0.452 189 S N -0.802 114.867 115.700 -0.052 0.000 2.442 189 S HA -0.223 4.246 4.470 -0.001 0.000 0.236 189 S C 1.623 176.173 174.600 -0.083 0.000 1.007 189 S CA 1.496 59.641 58.200 -0.091 0.000 0.965 189 S CB -0.423 62.714 63.200 -0.104 0.000 0.773 189 S HN 0.618 nan 8.310 nan 0.000 0.504 190 D N 1.077 121.446 120.400 -0.050 0.000 2.162 190 D HA 0.033 4.672 4.640 -0.001 0.000 0.203 190 D C 1.933 178.176 176.300 -0.096 0.000 0.967 190 D CA 0.993 54.956 54.000 -0.061 0.000 0.840 190 D CB -0.098 40.672 40.800 -0.050 0.000 0.972 190 D HN 0.368 nan 8.370 nan 0.000 0.482 191 M N 0.722 120.266 119.600 -0.094 0.000 2.132 191 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 191 M C 1.976 178.197 176.300 -0.131 0.000 1.065 191 M CA 1.130 56.358 55.300 -0.119 0.000 1.122 191 M CB -0.774 31.784 32.600 -0.070 0.000 1.365 191 M HN -0.062 nan 8.290 nan 0.000 0.411 192 K N 0.053 120.376 120.400 -0.128 0.000 2.148 192 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 192 K C 1.998 178.485 176.600 -0.189 0.000 1.050 192 K CA 1.157 57.347 56.287 -0.163 0.000 0.942 192 K CB -0.121 32.273 32.500 -0.176 0.000 0.724 192 K HN 0.429 nan 8.250 nan 0.000 0.446 193 E N 0.532 120.630 120.200 -0.171 0.000 2.047 193 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 193 E C 2.133 178.641 176.600 -0.154 0.000 0.987 193 E CA 1.213 57.505 56.400 -0.181 0.000 0.799 193 E CB -0.131 29.489 29.700 -0.133 0.000 0.752 193 E HN 0.339 nan 8.360 nan 0.000 0.449 194 G N 1.129 109.858 108.800 -0.119 0.000 2.446 194 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 194 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 194 G C 1.704 176.545 174.900 -0.099 0.000 1.168 194 G CA 0.503 45.550 45.100 -0.088 0.000 0.771 194 G HN 0.096 nan 8.290 nan 0.000 0.551 195 R N 0.558 120.974 120.500 -0.140 0.000 2.092 195 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 195 R C 2.257 178.482 176.300 -0.125 0.000 1.119 195 R CA 0.794 56.806 56.100 -0.148 0.000 0.970 195 R CB -0.933 29.257 30.300 -0.183 0.000 0.864 195 R HN 0.284 nan 8.270 nan 0.000 0.440 196 N N 0.973 119.578 118.700 -0.158 0.000 2.289 196 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 196 N C 1.266 176.697 175.510 -0.132 0.000 1.016 196 N CA 1.320 54.263 53.050 -0.178 0.000 0.872 196 N CB -0.067 38.247 38.487 -0.288 0.000 0.973 196 N HN 0.204 nan 8.380 nan 0.000 0.433 197 A N -0.320 122.433 122.820 -0.112 0.000 2.251 197 A HA 0.418 4.737 4.320 -0.001 0.000 0.209 197 A C 1.313 178.969 177.584 0.121 0.000 1.187 197 A CA 0.575 52.617 52.037 0.007 0.000 0.823 197 A CB -0.338 18.635 19.000 -0.045 0.000 0.846 197 A HN 0.251 nan 8.150 nan 0.000 0.486 198 G N 0.037 108.847 108.800 0.017 0.000 2.221 198 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.265 198 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.265 198 G C 0.136 174.984 174.900 -0.087 0.000 1.041 198 G CA 0.727 45.811 45.100 -0.026 0.000 0.807 198 G HN 0.966 nan 8.290 nan 0.000 0.502 199 M N -2.511 117.046 119.600 -0.071 0.000 2.821 199 M HA 0.717 5.197 4.480 -0.001 0.000 0.304 199 M C -0.291 175.965 176.300 -0.074 0.000 1.233 199 M CA -1.487 53.754 55.300 -0.099 0.000 0.851 199 M CB 1.006 33.623 32.600 0.027 0.000 1.723 199 M HN 0.035 nan 8.290 nan 0.000 0.493 200 W N 1.384 122.784 121.300 0.167 0.000 2.529 200 W HA 0.327 4.986 4.660 -0.002 0.000 0.319 200 W C -0.314 176.354 176.519 0.249 0.000 1.362 200 W CA -0.059 57.445 57.345 0.264 0.000 1.348 200 W CB 0.474 30.022 29.460 0.147 0.000 1.403 200 W HN 0.467 nan 8.180 nan 0.000 0.519 201 T N 3.616 118.480 114.554 0.516 0.000 2.744 201 T HA 0.473 4.822 4.350 -0.001 0.000 0.291 201 T C -0.359 174.421 174.700 0.132 0.000 0.957 201 T CA -0.582 61.599 62.100 0.136 0.000 1.002 201 T CB 0.918 69.716 68.868 -0.116 0.000 0.919 201 T HN 0.060 nan 8.240 nan 0.000 0.468 202 V N 2.470 122.410 119.914 0.042 0.000 2.588 202 V HA 0.761 4.880 4.120 -0.001 0.000 0.304 202 V C 0.510 176.477 176.094 -0.213 0.000 1.042 202 V CA -0.972 61.330 62.300 0.003 0.000 0.877 202 V CB 2.123 33.990 31.823 0.074 0.000 0.996 202 V HN 1.012 nan 8.190 nan 0.000 0.425 203 G N 2.869 111.442 108.800 -0.378 0.000 2.372 203 G HA2 0.606 4.565 3.960 -0.001 0.000 0.323 203 G HA3 0.606 4.565 3.960 -0.001 0.000 0.323 203 G C -0.766 173.859 174.900 -0.458 0.000 1.152 203 G CA -0.467 44.068 45.100 -0.942 0.000 0.906 203 G HN 0.590 nan 8.290 nan 0.000 0.460 204 V N 3.512 123.250 119.914 -0.294 0.000 2.509 204 V HA 0.304 4.424 4.120 -0.001 0.000 0.284 204 V C 0.878 177.128 176.094 0.261 0.000 1.047 204 V CA -0.431 61.877 62.300 0.014 0.000 0.952 204 V CB 1.344 33.169 31.823 0.004 0.000 0.988 204 V HN 0.744 nan 8.190 nan 0.000 0.469 205 I N 2.962 123.676 120.570 0.239 0.000 2.681 205 I HA 0.128 4.297 4.170 -0.001 0.000 0.247 205 I C 0.620 176.775 176.117 0.063 0.000 1.091 205 I CA 0.374 61.804 61.300 0.217 0.000 1.442 205 I CB 0.171 38.264 38.000 0.155 0.000 1.219 205 I HN 0.402 nan 8.210 nan 0.000 0.451 206 L N 2.420 123.670 121.223 0.044 0.000 2.485 206 L HA 0.219 4.558 4.340 -0.001 0.000 0.279 206 L C 0.909 177.641 176.870 -0.230 0.000 1.124 206 L CA 0.457 55.304 54.840 0.013 0.000 0.888 206 L CB 0.016 42.154 42.059 0.131 0.000 1.217 206 L HN 0.583 nan 8.230 nan 0.000 0.464 207 G N 1.577 110.010 108.800 -0.613 0.000 2.192 207 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.193 207 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.193 207 G C 0.245 174.834 174.900 -0.518 0.000 0.999 207 G CA 0.031 44.322 45.100 -1.349 0.000 0.659 207 G HN 0.668 nan 8.290 nan 0.000 0.503 208 S N -0.016 115.547 115.700 -0.228 0.000 2.603 208 S HA 0.639 5.108 4.470 -0.001 0.000 0.268 208 S C 1.440 175.986 174.600 -0.091 0.000 1.317 208 S CA 0.885 59.050 58.200 -0.059 0.000 1.012 208 S CB 1.874 65.152 63.200 0.129 0.000 0.926 208 S HN 1.035 nan 8.310 nan 0.000 0.539 209 S N 0.649 116.315 115.700 -0.055 0.000 2.423 209 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 209 S C 1.591 176.126 174.600 -0.108 0.000 1.014 209 S CA 0.982 59.119 58.200 -0.105 0.000 0.965 209 S CB -0.655 62.510 63.200 -0.058 0.000 0.785 209 S HN 0.723 nan 8.310 nan 0.000 0.495 210 E N 1.109 121.257 120.200 -0.087 0.000 2.153 210 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 210 E C 1.983 178.486 176.600 -0.161 0.000 0.988 210 E CA 0.550 56.852 56.400 -0.163 0.000 0.811 210 E CB -0.407 29.095 29.700 -0.331 0.000 0.746 210 E HN 0.491 nan 8.360 nan 0.000 0.466 211 L N -0.495 120.652 121.223 -0.126 0.000 2.095 211 L HA -0.035 4.304 4.340 -0.001 0.000 0.204 211 L C 1.497 178.338 176.870 -0.048 0.000 1.080 211 L CA 1.263 56.055 54.840 -0.080 0.000 0.759 211 L CB -0.310 41.722 42.059 -0.045 0.000 0.914 211 L HN 0.365 nan 8.230 nan 0.000 0.439 212 G N 0.094 108.846 108.800 -0.080 0.000 2.184 212 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.264 212 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.264 212 G C 0.203 175.163 174.900 0.100 0.000 0.975 212 G CA 0.416 45.451 45.100 -0.109 0.000 0.642 212 G HN 0.302 nan 8.290 nan 0.000 0.536 213 L N 1.369 122.712 121.223 0.200 0.000 2.343 213 L HA 0.640 4.979 4.340 -0.001 0.000 0.275 213 L C 1.399 178.604 176.870 0.560 0.000 1.056 213 L CA -0.439 54.612 54.840 0.352 0.000 0.804 213 L CB 1.506 43.701 42.059 0.226 0.000 1.203 213 L HN 0.334 nan 8.230 nan 0.000 0.440 214 T N -2.352 112.489 114.554 0.478 0.000 2.770 214 T HA 0.179 4.529 4.350 -0.001 0.000 0.281 214 T C 0.867 175.680 174.700 0.188 0.000 0.981 214 T CA -0.530 61.794 62.100 0.374 0.000 0.955 214 T CB 0.967 69.839 68.868 0.007 0.000 1.060 214 T HN 0.652 nan 8.240 nan 0.000 0.531 215 E N 0.062 120.122 120.200 -0.234 0.000 2.051 215 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 215 E C 2.321 178.845 176.600 -0.127 0.000 0.991 215 E CA 0.984 57.142 56.400 -0.403 0.000 0.799 215 E CB -0.026 29.338 29.700 -0.559 0.000 0.748 215 E HN 0.601 nan 8.360 nan 0.000 0.449 216 E N 0.993 121.136 120.200 -0.095 0.000 2.085 216 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 216 E C 1.941 178.537 176.600 -0.007 0.000 0.994 216 E CA 1.105 57.475 56.400 -0.050 0.000 0.801 216 E CB -0.076 29.592 29.700 -0.053 0.000 0.743 216 E HN 0.367 nan 8.360 nan 0.000 0.453 217 E N 0.145 120.359 120.200 0.023 0.000 2.153 217 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 217 E C 2.177 178.817 176.600 0.067 0.000 0.988 217 E CA 0.879 57.312 56.400 0.055 0.000 0.811 217 E CB 0.076 29.833 29.700 0.094 0.000 0.746 217 E HN 0.051 nan 8.360 nan 0.000 0.466 218 V N 1.363 121.327 119.914 0.084 0.000 2.379 218 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 218 V C 1.982 178.108 176.094 0.053 0.000 1.044 218 V CA 1.827 64.183 62.300 0.093 0.000 1.036 218 V CB -0.339 31.572 31.823 0.147 0.000 0.664 218 V HN 0.216 nan 8.190 nan 0.000 0.453 219 E N 0.379 120.596 120.200 0.027 0.000 2.076 219 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 219 E C 1.577 178.184 176.600 0.013 0.000 0.979 219 E CA 0.957 57.365 56.400 0.014 0.000 0.807 219 E CB -0.178 29.520 29.700 -0.004 0.000 0.761 219 E HN 0.531 nan 8.360 nan 0.000 0.454 220 N N 0.399 119.105 118.700 0.011 0.000 2.575 220 N HA -0.007 4.732 4.740 -0.001 0.000 0.192 220 N C 0.110 175.630 175.510 0.016 0.000 1.200 220 N CA 0.491 53.547 53.050 0.009 0.000 0.897 220 N CB 0.069 38.559 38.487 0.005 0.000 0.990 220 N HN 0.214 nan 8.380 nan 0.000 0.449 221 M N 0.452 120.065 119.600 0.023 0.000 2.472 221 M HA 0.158 4.637 4.480 -0.001 0.000 0.331 221 M C -0.743 175.570 176.300 0.021 0.000 1.170 221 M CA -0.807 54.508 55.300 0.025 0.000 1.009 221 M CB 1.342 33.964 32.600 0.036 0.000 1.672 221 M HN -0.172 nan 8.290 nan 0.000 0.453 222 D N 1.698 122.109 120.400 0.018 0.000 2.472 222 D HA 0.013 4.652 4.640 -0.001 0.000 0.237 222 D C 0.453 176.764 176.300 0.017 0.000 1.141 222 D CA 0.631 54.641 54.000 0.015 0.000 0.875 222 D CB 1.051 41.858 40.800 0.013 0.000 1.192 222 D HN 0.622 nan 8.370 nan 0.000 0.450 223 S N 1.717 117.426 115.700 0.015 0.000 2.469 223 S HA -0.099 4.371 4.470 -0.001 0.000 0.238 223 S C 1.858 176.467 174.600 0.015 0.000 0.998 223 S CA 0.429 58.639 58.200 0.016 0.000 0.957 223 S CB 0.054 63.263 63.200 0.014 0.000 0.764 223 S HN 0.468 nan 8.310 nan 0.000 0.514 224 V N 1.109 121.031 119.914 0.012 0.000 2.446 224 V HA -0.056 4.063 4.120 -0.001 0.000 0.244 224 V C 2.375 178.475 176.094 0.010 0.000 1.039 224 V CA 1.426 63.732 62.300 0.010 0.000 1.045 224 V CB -0.389 31.439 31.823 0.008 0.000 0.681 224 V HN 0.476 nan 8.190 nan 0.000 0.459 225 E N 0.041 120.248 120.200 0.012 0.000 2.072 225 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 225 E C 2.162 178.771 176.600 0.015 0.000 0.982 225 E CA 1.057 57.465 56.400 0.012 0.000 0.803 225 E CB -0.034 29.675 29.700 0.015 0.000 0.755 225 E HN 0.405 nan 8.360 nan 0.000 0.453 226 L N 1.299 122.535 121.223 0.021 0.000 1.976 226 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 226 L C 2.007 178.889 176.870 0.020 0.000 1.071 226 L CA 1.691 56.547 54.840 0.027 0.000 0.746 226 L CB -0.319 41.760 42.059 0.034 0.000 0.890 226 L HN 0.004 nan 8.230 nan 0.000 0.432 227 R N -0.007 120.503 120.500 0.018 0.000 2.369 227 R HA -0.097 4.242 4.340 -0.001 0.000 0.200 227 R C 1.753 178.057 176.300 0.006 0.000 1.046 227 R CA 0.600 56.709 56.100 0.014 0.000 1.057 227 R CB -0.587 29.722 30.300 0.014 0.000 0.888 227 R HN 0.639 nan 8.270 nan 0.000 0.474 228 E N 0.243 120.446 120.200 0.004 0.000 2.175 228 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 228 E C 1.174 177.766 176.600 -0.012 0.000 0.934 228 E CA 0.141 56.539 56.400 -0.003 0.000 0.870 228 E CB 0.373 30.072 29.700 -0.001 0.000 0.838 228 E HN 0.083 nan 8.360 nan 0.000 0.474 229 K N 0.444 120.838 120.400 -0.009 0.000 2.155 229 K HA 0.000 4.319 4.320 -0.001 0.000 0.203 229 K C 2.060 178.638 176.600 -0.036 0.000 1.052 229 K CA 0.753 57.026 56.287 -0.022 0.000 0.948 229 K CB 0.098 32.593 32.500 -0.009 0.000 0.728 229 K HN 0.206 nan 8.250 nan 0.000 0.448 230 I N 0.945 121.505 120.570 -0.016 0.000 2.315 230 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 230 I C 2.376 178.477 176.117 -0.027 0.000 1.117 230 I CA 1.128 62.420 61.300 -0.014 0.000 1.404 230 I CB -0.059 37.950 38.000 0.015 0.000 1.071 230 I HN 0.147 nan 8.210 nan 0.000 0.419 231 E N 0.728 120.916 120.200 -0.021 0.000 2.208 231 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 231 E C 2.058 178.630 176.600 -0.048 0.000 0.988 231 E CA 0.883 57.269 56.400 -0.022 0.000 0.828 231 E CB 0.018 29.711 29.700 -0.012 0.000 0.763 231 E HN 0.221 nan 8.360 nan 0.000 0.478 232 V N -0.442 119.433 119.914 -0.065 0.000 2.307 232 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 232 V C 2.278 178.281 176.094 -0.151 0.000 1.045 232 V CA 1.527 63.773 62.300 -0.089 0.000 1.024 232 V CB -0.313 31.462 31.823 -0.081 0.000 0.651 232 V HN 0.189 nan 8.190 nan 0.000 0.449 233 V N -0.134 119.660 119.914 -0.200 0.000 2.295 233 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 233 V C 2.565 178.406 176.094 -0.422 0.000 1.049 233 V CA 2.216 64.277 62.300 -0.399 0.000 1.024 233 V CB -0.813 30.766 31.823 -0.406 0.000 0.648 233 V HN 0.451 nan 8.190 nan 0.000 0.447 234 R N 0.373 120.779 120.500 -0.157 0.000 2.083 234 R HA -0.221 4.118 4.340 -0.001 0.000 0.237 234 R C 2.314 178.621 176.300 0.011 0.000 1.137 234 R CA 2.054 58.162 56.100 0.015 0.000 0.951 234 R CB -0.537 29.788 30.300 0.042 0.000 0.851 234 R HN 0.636 nan 8.270 nan 0.000 0.434 235 N N 0.527 119.202 118.700 -0.042 0.000 2.244 235 N HA -0.193 4.547 4.740 -0.001 0.000 0.183 235 N C 1.919 177.400 175.510 -0.048 0.000 1.016 235 N CA 0.846 53.877 53.050 -0.033 0.000 0.866 235 N CB 0.015 38.477 38.487 -0.041 0.000 0.980 235 N HN 0.242 nan 8.380 nan 0.000 0.430 236 R N -0.538 119.891 120.500 -0.119 0.000 2.066 236 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 236 R C 1.933 178.215 176.300 -0.031 0.000 1.131 236 R CA 1.137 57.157 56.100 -0.134 0.000 0.955 236 R CB -0.269 29.878 30.300 -0.255 0.000 0.851 236 R HN 0.084 nan 8.270 nan 0.000 0.432 237 F N 0.444 120.363 119.950 -0.052 0.000 2.069 237 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 237 F C 2.379 178.137 175.800 -0.070 0.000 1.113 237 F CA 1.058 59.023 58.000 -0.057 0.000 1.214 237 F CB -0.986 37.991 39.000 -0.038 0.000 0.978 237 F HN -0.146 nan 8.300 nan 0.000 0.474 238 V N -0.135 119.870 119.914 0.152 0.000 2.295 238 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 238 V C 2.092 178.182 176.094 -0.007 0.000 1.049 238 V CA 1.938 64.260 62.300 0.037 0.000 1.024 238 V CB -0.747 31.089 31.823 0.022 0.000 0.648 238 V HN 0.304 nan 8.190 nan 0.000 0.447 239 E N 0.296 120.492 120.200 -0.007 0.000 2.331 239 E HA -0.157 4.192 4.350 -0.001 0.000 0.199 239 E C 1.077 177.654 176.600 -0.038 0.000 1.008 239 E CA 0.710 57.093 56.400 -0.029 0.000 0.843 239 E CB -0.139 29.540 29.700 -0.034 0.000 0.761 239 E HN 0.572 nan 8.360 nan 0.000 0.507 240 N N -0.580 118.105 118.700 -0.024 0.000 2.320 240 N HA 0.060 4.800 4.740 -0.001 0.000 0.237 240 N C 0.593 176.056 175.510 -0.078 0.000 1.129 240 N CA 0.646 53.670 53.050 -0.042 0.000 0.854 240 N CB 1.528 40.007 38.487 -0.014 0.000 1.083 240 N HN 0.252 nan 8.380 nan 0.000 0.504 241 G N 0.381 109.119 108.800 -0.104 0.000 2.232 241 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.226 241 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.226 241 G C 0.352 175.084 174.900 -0.280 0.000 0.996 241 G CA -0.031 44.959 45.100 -0.184 0.000 0.626 241 G HN 0.549 nan 8.290 nan 0.000 0.509 242 A N 0.092 122.802 122.820 -0.184 0.000 2.548 242 A HA 0.513 4.832 4.320 -0.001 0.000 0.247 242 A C 0.963 178.411 177.584 -0.227 0.000 1.067 242 A CA 1.444 53.366 52.037 -0.191 0.000 0.757 242 A CB -0.096 18.856 19.000 -0.081 0.000 0.996 242 A HN 0.657 nan 8.150 nan 0.000 0.504 243 H N 1.510 120.506 119.070 -0.122 0.000 2.343 243 H HA 0.172 4.727 4.556 -0.001 0.000 0.303 243 H C -0.390 174.468 175.328 -0.784 0.000 1.068 243 H CA 1.714 57.528 56.048 -0.390 0.000 1.359 243 H CB 0.130 29.774 29.762 -0.198 0.000 1.402 243 H HN 0.657 nan 8.280 nan 0.000 0.515 244 F N -0.352 119.695 119.950 0.163 0.000 2.588 244 F HA 0.393 4.920 4.527 -0.002 0.000 0.314 244 F C -0.230 175.579 175.800 0.015 0.000 1.069 244 F CA -1.113 56.922 58.000 0.058 0.000 0.931 244 F CB 2.095 41.106 39.000 0.019 0.000 1.260 244 F HN -0.195 nan 8.300 nan 0.000 0.465 245 T N 0.443 115.119 114.554 0.204 0.000 2.893 245 T HA 0.859 5.208 4.350 -0.001 0.000 0.291 245 T C -0.863 173.908 174.700 0.119 0.000 1.028 245 T CA -0.728 61.454 62.100 0.137 0.000 0.995 245 T CB 1.857 70.833 68.868 0.181 0.000 1.051 245 T HN 0.665 nan 8.240 nan 0.000 0.470 246 I N -1.001 119.624 120.570 0.091 0.000 2.619 246 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 246 I C 0.688 176.856 176.117 0.085 0.000 1.100 246 I CA -1.107 60.235 61.300 0.070 0.000 1.043 246 I CB 2.482 40.507 38.000 0.041 0.000 1.239 246 I HN 0.611 nan 8.210 nan 0.000 0.420 247 E N 2.590 122.834 120.200 0.074 0.000 2.106 247 E HA -0.010 4.340 4.350 -0.001 0.000 0.192 247 E C -0.061 176.581 176.600 0.071 0.000 0.984 247 E CA 1.249 57.696 56.400 0.077 0.000 0.806 247 E CB 0.178 29.915 29.700 0.062 0.000 0.750 247 E HN 0.793 nan 8.360 nan 0.000 0.458 248 T N -0.453 114.135 114.554 0.057 0.000 2.883 248 T HA 0.181 4.530 4.350 -0.001 0.000 0.296 248 T C 0.323 175.045 174.700 0.037 0.000 1.117 248 T CA -0.705 61.426 62.100 0.051 0.000 1.006 248 T CB 1.610 70.511 68.868 0.055 0.000 1.191 248 T HN -0.136 nan 8.240 nan 0.000 0.508 249 M N 0.866 120.483 119.600 0.028 0.000 2.358 249 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 249 M C 1.624 177.937 176.300 0.022 0.000 1.064 249 M CA 1.556 56.871 55.300 0.025 0.000 1.093 249 M CB -0.579 32.018 32.600 -0.005 0.000 1.401 249 M HN 0.481 nan 8.290 nan 0.000 0.440 250 Q N -0.013 119.796 119.800 0.016 0.000 2.541 250 Q HA -0.070 4.270 4.340 -0.001 0.000 0.215 250 Q C 1.023 177.026 176.000 0.004 0.000 0.977 250 Q CA 0.864 56.673 55.803 0.010 0.000 0.934 250 Q CB -0.207 28.537 28.738 0.010 0.000 0.988 250 Q HN 0.595 nan 8.270 nan 0.000 0.521 251 E N -1.259 118.944 120.200 0.005 0.000 2.489 251 E HA 0.029 4.378 4.350 -0.001 0.000 0.204 251 E C 1.072 177.655 176.600 -0.028 0.000 1.006 251 E CA -0.174 56.219 56.400 -0.012 0.000 0.936 251 E CB 0.199 29.896 29.700 -0.005 0.000 1.002 251 E HN 0.155 nan 8.360 nan 0.000 0.488 252 L N 1.838 123.058 121.223 -0.005 0.000 2.012 252 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 252 L C 2.172 179.017 176.870 -0.041 0.000 1.073 252 L CA 2.006 56.842 54.840 -0.007 0.000 0.748 252 L CB -0.230 41.863 42.059 0.057 0.000 0.891 252 L HN -0.014 nan 8.230 nan 0.000 0.431 253 E N -0.673 119.512 120.200 -0.025 0.000 2.070 253 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 253 E C 2.223 178.779 176.600 -0.073 0.000 1.004 253 E CA 1.844 58.221 56.400 -0.038 0.000 0.805 253 E CB -0.281 29.406 29.700 -0.021 0.000 0.744 253 E HN 0.564 nan 8.360 nan 0.000 0.451 254 S N -0.935 114.718 115.700 -0.078 0.000 2.368 254 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 254 S C 2.008 176.509 174.600 -0.165 0.000 1.030 254 S CA 1.030 59.171 58.200 -0.098 0.000 0.999 254 S CB -0.221 62.929 63.200 -0.084 0.000 0.844 254 S HN 0.133 nan 8.310 nan 0.000 0.459 255 V N 2.203 121.981 119.914 -0.227 0.000 2.332 255 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 255 V C 2.226 178.082 176.094 -0.398 0.000 1.055 255 V CA 1.788 63.833 62.300 -0.425 0.000 1.038 255 V CB -0.636 30.963 31.823 -0.373 0.000 0.651 255 V HN 0.480 nan 8.190 nan 0.000 0.450 256 M N -0.621 118.828 119.600 -0.252 0.000 2.059 256 M HA -0.224 4.255 4.480 -0.001 0.000 0.259 256 M C 2.252 178.415 176.300 -0.227 0.000 1.072 256 M CA 2.075 57.236 55.300 -0.233 0.000 1.117 256 M CB -0.643 31.873 32.600 -0.140 0.000 1.320 256 M HN 0.339 nan 8.290 nan 0.000 0.408 257 E N -0.877 119.225 120.200 -0.163 0.000 2.160 257 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 257 E C 1.804 178.309 176.600 -0.159 0.000 0.991 257 E CA 1.565 57.882 56.400 -0.138 0.000 0.810 257 E CB -0.399 29.244 29.700 -0.095 0.000 0.742 257 E HN 0.576 nan 8.360 nan 0.000 0.466 258 H N 0.734 119.635 119.070 -0.281 0.000 2.326 258 H HA -0.047 4.509 4.556 -0.001 0.000 0.301 258 H C 1.965 177.094 175.328 -0.332 0.000 1.081 258 H CA 1.640 57.510 56.048 -0.297 0.000 1.334 258 H CB -0.037 29.486 29.762 -0.398 0.000 1.385 258 H HN 0.053 nan 8.280 nan 0.000 0.504 259 I N 0.705 121.043 120.570 -0.387 0.000 2.286 259 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 259 I C 2.034 177.910 176.117 -0.403 0.000 1.115 259 I CA 1.071 62.053 61.300 -0.530 0.000 1.392 259 I CB -0.270 37.230 38.000 -0.834 0.000 1.065 259 I HN 0.372 nan 8.210 nan 0.000 0.418 260 E N 1.547 121.563 120.200 -0.307 0.000 2.171 260 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 260 E C 0.908 177.396 176.600 -0.187 0.000 0.997 260 E CA 1.070 57.340 56.400 -0.216 0.000 0.810 260 E CB -0.191 29.407 29.700 -0.171 0.000 0.738 260 E HN 0.565 nan 8.360 nan 0.000 0.467 261 K N 0.000 120.263 120.400 -0.228 0.000 2.780 261 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 261 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 261 K CB 0.000 32.362 32.500 -0.229 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543